├── .gitignore ├── .readthedocs.yml ├── LICENSE.txt ├── README.md ├── changelog ├── conda_env.yml ├── crem ├── __init__.py ├── arg_types.py ├── crem.py ├── frag_to_env_mp.py ├── fragmentation.py ├── functions.py ├── guacamol_crem_test.py ├── import_env_to_db.py ├── mol_context.py ├── scripts │ ├── __init__.py │ ├── crem_add_prop.py │ └── crem_create_frag_db.sh └── utils.py ├── docs ├── Makefile └── source │ ├── cli_utils.rst │ ├── conf.py │ ├── index.rst │ ├── operations.rst │ ├── readme.rst │ └── utils.rst ├── example ├── CHEMBL231.smi ├── crem_example.ipynb └── crem_ml.ipynb ├── setup.cfg └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DrrDom/crem/HEAD/.gitignore -------------------------------------------------------------------------------- /.readthedocs.yml: -------------------------------------------------------------------------------- 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